Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 17.78 61 17.3 0.83 7 13.8 0.36 20 365.5 35.80 2 19.82 62 19.3 1.27 6 13.9 0.30 23 401.6 33.71 3 19.89 67 19.5 0.78 8 15.1 0.34 23 419.8 32.59 4 21.96 61 19.7 1.25 8 15.9 0.30 27 423.6 30.73 5 23.30 69 22.4 0.90 15 17.9 0.38 21 398.5 35.94 6 23.84 62 20.6 1.24 8 15.3 0.43 27 479.8 37.46 7 23.85 71 22.0 0.91 9 16.5 0.45 22 427.9 34.36 8 26.07 65 23.0 0.78 18 20.8 0.39 31 490.0 34.82 9 26.07 72 25.0 1.20 18 23.4 0.46 24 433.5 38.31 10 26.71 63 21.1 0.83 16 18.3 0.40 21 448.4 41.95 11 28.31 61 20.6 1.40 10 19.6 0.31 27 495.6 54.30 12 28.52 69 24.6 1.27 18 23.4 0.59 27 480.4 31.87 13 29.13 67 23.2 1.03 7 16.5 0.47 23 503.7 44.37 14 29.41 69 24.4 1.07 27 24.2 0.77 22 369.8 39.21 15 30.14 70 24.9 0.97 16 23.7 0.44 34 506.9 38.35 16 30.29 72 23.0 1.24 22 23.8 0.52 32 568.9 36.29 17 31.05 73 26.9 1.05 26 26.0 0.57 31 503.8 30.28 18 31.61 73 26.2 1.28 20 23.5 0.38 35 580.5 31.84 19 33.06 75 27.6 1.23 26 26.8 0.56 40 568.8 31.12 20 33.81 79 29.5 1.30 17 26.4 0.36 39 609.7 27.67 Ave 26.73 68 23.0 1.09 15 20.2 0.44 27 473.8 36.05 +/- 4.49 5 3.1 0.19 7 4.3 0.12 6 68.9 5.80 Min 17.78 61 17.3 0.78 6 13.8 0.30 20 365.5 27.67 Max 33.81 79 29.5 1.40 27 26.8 0.77 40 609.7 54.30 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HE22 GLN 102 - QB ALA 103 4.29 7 0.09 0.61 + ++ + * ++ # peak 165 # SUP 1.26 Upper QD1 LEU 43 - HB ILE 100 4.83 7 0.09 0.33 ++ + ++ + * # peak 214 # SUP 1.32 Upper HA VAL 73 - HB3 GLU- 75 4.64 15 0.24 0.70 *+++++ ++ ++++ +++ # peak 301 # SUP 3.79 HA VAL 73 - HG2 GLN 102 # SUP 1.14 Upper HA ASN 89 - QG2 VAL 105 5.26 11 0.18 0.60 ++ + ++*+++++ # peak 372 # SUP 4.97 QG2 VAL 87 - HA ASN 89 # SUP 4.45 Upper HG3 PRO 86 - QG2 VAL 87 4.11 6 0.08 0.27 + + + + + * # peak 391 # SUP 4.54 Upper HA ASN 89 - QB ALA 103 4.31 7 0.10 0.45 + + + + * + + # peak 587 # SUP 3.75 HA GLU- 18 - QB ALA 103 # SUP 1.56 Upper HA ASN 89 - QB ALA 103 4.12 17 0.40 0.75 +++++*++ ++++ ++++ + # peak 719 # SUP 3.75 Upper HA ARG+ 53 - HB3 GLU- 54 4.53 20 0.69 0.97 +++++++++++++*++++++ # peak 938 # SUP 1.72 Upper HA LEU 43 - HB2 LEU 74 5.50 15 0.22 0.45 ++*++++ +++ + ++++ # peak 941 # SUP 3.47 HA LEU 43 - HG LEU 74 # SUP 2.86 HA LEU 43 - HB ILE 68 # SUP 1.59 Upper HA2 GLY 26 - QG2 ILE 48 5.11 7 0.11 0.53 +* + +++ + # peak 952 # SUP 1.75 HA1 GLY 26 - QG2 ILE 48 # SUP 0.75 Upper HA SER 85 - HB2 PRO 86 4.47 11 0.10 0.17 +++ + + + +*+++ # peak 991 # SUP 3.76 HA SER 85 - HB3 PRO 86 # SUP 4.33 HA GLU- 56 - HA1 GLY 58 # SUP 3.35 Upper HA GLU- 107 - HA LYS+ 108 5.15 14 0.11 0.22 ++ ++++* + +++++ + # peak 1012 # SUP 2.55 Upper HG LEU 17 - HA LEU 90 4.32 6 0.11 0.52 + + + + +* # peak 1152 # SUP 3.10 HB3 LEU 17 - HA LEU 90 # SUP 2.94 Upper HB3 LEU 67 - HB ILE 68 5.11 10 0.14 0.44 + *++++ + + ++ # peak 1365 # SUP 3.73 HB3 LEU 67 - HG LEU 74 # SUP 4.09 Upper HA1 GLY 26 - HA ILE 48 4.59 10 0.21 0.64 ++++* + +++ + # peak 1389 # SUP 2.74 HA2 GLY 26 - HA ILE 48 # SUP 2.00 Upper HB2 LEU 17 - HB3 GLU- 18 4.41 10 0.12 0.41 * ++++ + + + ++ # peak 1396 # SUP 4.01 HB2 LEU 17 - HB VAL 94 # SUP 0.77 Upper HG3 LYS+ 44 - HA1 GLY 58 5.50 17 0.23 0.65 +++++++++ +++++* + + # peak 1443 # SUP 0.80 Upper HB3 LYS+ 44 - HA1 GLY 58 5.50 11 0.15 0.54 + +++++ +++ *+ # peak 1470 # SUP 1.04 HA1 GLY 58 - HB3 LYS+ 63 # SUP 0.66 HB3 LYS+ 44 - HA2 GLY 58 # SUP 0.51 Upper HB3 LEU 43 - HB ILE 68 5.10 6 0.13 0.65 + + + * ++ # peak 1694 # SUP 0.83 HB2 LEU 43 - HB ILE 68 # SUP 1.44 HB ILE 68 - HB3 GLU- 75 # SUP 0.94 Upper HG3 GLU- 56 - HA1 GLY 58 4.33 10 0.20 0.90 +*+++ + + + + + # peak 1820 # SUP 4.10 Upper HB3 LYS+ 20 - HA PRO 31 5.50 7 0.07 0.28 + + * +++ + # peak 1829 # SUP 3.86 HB2 LYS+ 20 - HA PRO 31 # SUP 3.32 HB3 LYS+ 20 - HA2 GLY 30 # SUP 3.86 HB2 LYS+ 20 - HA2 GLY 30 # SUP 2.88 Upper HB2 LYS+ 20 - HG13 ILE 100 4.91 10 0.10 0.46 + ++ ++*+ +++ # peak 1846 # SUP 3.83 HB3 LYS+ 20 - HG13 ILE 100 # SUP 2.82 Upper HB3 LYS+ 72 - HN VAL 94 5.01 17 0.31 0.66 + ++++++ ++ ++++*+++ # peak 1924 # SUP 3.58 Upper HB VAL 87 - HB2 SER 88 5.12 13 0.24 0.57 *++ ++++ + +++++ # peak 2031 # SUP 2.75 HB VAL 87 - HA ASN 89 # SUP 2.27 Upper HA ASN 89 - HB3 PRO 104 4.61 13 0.27 0.97 +++++ ++ + ++ +*+ # peak 2066 # SUP 5.88 HA SER 88 - HB3 PRO 104 # SUP 1.34 Upper HA ASN 89 - HB2 PRO 104 5.50 10 0.19 0.70 ++ + + ++* + ++ # peak 2071 # SUP 7.35 Upper HB3 GLU- 18 - HB3 GLN 102 3.98 7 0.12 0.72 +++ ++ * + # peak 2146 # SUP 1.27 HB3 GLN 16 - HB3 GLU- 18 # SUP 0.73 Upper HN ASN 89 - HB3 GLN 102 5.09 16 0.36 1.20 +++++ ++*+ +++ ++++ # peak 2173 # SUP 0.75 Upper QG2 VAL 94 - HB THR 96 4.79 13 0.28 1.02 + + + ++++ *++++ + # peak 2501 # SUP 2.04 Upper HG3 ARG+ 84 - HA SER 85 5.50 9 0.17 0.56 + + + + + +++ * # peak 2535 # SUP 1.06 HA VAL 73 - HG3 ARG+ 84 # SUP 0.40 Upper QD1 ILE 19 - HG2 PRO 31 5.50 9 0.14 0.62 + + ++ + + ++ * # peak 2706 # SUP 0.65 HG12 ILE 19 - HG2 PRO 31 # SUP 1.23 Upper HA ASN 89 - QD1 LEU 90 4.97 14 0.19 0.69 + + ++++++ ++++ * + # peak 2720 # SUP 4.65 QD1 LEU 17 - HA ASN 89 # SUP 2.90 Upper QD1 LEU 23 - QG2 ILE 29 4.50 8 0.15 0.90 + + * ++ + ++ # peak 3371 # SUP 1.28 QD1 LEU 23 - HG12 ILE 29 # SUP 0.69 Upper QD1 LEU 23 - HA1 GLY 58 5.28 15 0.29 0.78 ++++++*++++ ++ + + # peak 3374 # SUP 0.56 Upper HA LYS+ 44 - HG3 GLU- 45 5.50 6 0.07 0.66 + * + ++ + # peak 3645 # SUP 4.38 HA LYS+ 44 - HG2 GLU- 45 # SUP 4.63 Upper HB3 LEU 43 - HG3 GLU- 45 4.14 10 0.12 0.39 + +++ +* + ++ + # peak 3647 # SUP 1.26 HB3 LEU 43 - HG2 GLU- 45 # SUP 1.41 HG3 GLU- 45 - HA1 GLY 58 # SUP 0.93 HG2 GLU- 45 - HA1 GLY 58 # SUP 0.96 Upper QE PHE 21 - HB2 LEU 43 5.50 12 0.15 0.41 +++ + *+++++ + + # peak 3699 # SUP 1.32 QE PHE 21 - HB3 LEU 43 # SUP 0.75 Upper HA ASN 89 - HD2 PRO 104 2.73 8 0.16 0.75 ++ + + +* ++ # peak 3765 # SUP 6.97 Upper QD1 ILE 68 - HB ILE 100 4.29 7 0.09 0.41 + ++ +* ++ # peak 3797 # SUP 1.41 QD1 ILE 68 - HB3 MET 97 # SUP 2.47 QD1 ILE 68 - HG12 ILE 101 # SUP 0.71 HB2 LEU 67 - QD1 ILE 68 # SUP 3.40 Upper HB2 GLU- 18 - QG1 VAL 94 4.45 11 0.18 0.53 +++ + +*+ +++ + # peak 3849 # SUP 2.63 QG1 VAL 94 - HG3 PRO 104 # SUP 0.31 Upper HB2 LEU 17 - QG2 VAL 94 4.68 14 0.26 1.05 ++ + ++++++ ++ * ++ # peak 3853 # SUP 1.90 HG LEU 74 - QG2 VAL 94 # SUP 1.47 HG13 ILE 19 - QG2 VAL 94 # SUP 0.50 QB ALA 91 - QG2 VAL 94 # SUP 0.82 Upper HD1 TRP 51 - HB3 ARG+ 53 5.33 7 0.12 0.55 + + +* ++ + # peak 342 # SUP 1.26 Upper HD1 TRP 51 - HD2 PRO 52 5.50 7 0.08 0.29 + + *+ + + + # peak 525 # SUP 3.12 Upper HZ2 TRP 51 - HB3 LYS+ 55 5.50 7 0.11 0.56 +++ ++ + * # peak 527 # SUP 2.00 Upper HE3 TRP 51 - HD2 PRO 52 5.50 11 0.20 0.62 +*++++ ++ + + + # peak 531 # SUP 3.61 HA ILE 48 - HE3 TRP 51 # SUP 1.56 Upper HN LEU 23 - HB3 GLU- 50 5.50 10 0.17 0.52 + + ++* ++ +++ # peak 21 # SUP 0.90 HN LEU 23 - HB ILE 48 # SUP 0.85 Upper HN LEU 74 - QD2 LEU 74 4.72 6 0.06 0.32 + ++ + + * # peak 35 # SUP 6.83 Upper HA GLU- 18 - HN GLN 102 5.18 6 0.07 0.34 + * ++ + + # peak 45 # SUP 2.48 HA ASN 89 - HN GLN 102 # SUP 2.24 HA VAL 73 - HN GLN 102 # SUP 1.84 Upper HB3 GLU- 75 - HN ILE 101 4.58 15 0.33 1.23 +++++ ++++ ++ ++*+ # peak 51 # SUP 3.62 Upper HA ASN 89 - HN ALA 103 5.50 11 0.21 1.07 +++ + ++ + +* + + # peak 61 # SUP 3.67 Upper HN MET 97 - HA HIS+ 98 4.58 20 0.67 1.40 ++++++++++*+++++++++ # peak 71 # SUP 1.57 Upper HA ASN 89 - HN THR 95 5.02 20 0.73 1.24 +++++++++++++++*++++ # peak 97 # SUP 2.42 HA VAL 73 - HN THR 95 # SUP 2.18 HA SER 88 - HN THR 95 # SUP 0.71 Upper HN ARG+ 22 - HG12 ILE 29 5.09 6 0.10 0.40 ++ + * ++ # peak 135 # SUP 3.71 HN ARG+ 22 - QG2 ILE 29 # SUP 2.95 Upper HN TRP 51 - HD2 PRO 52 4.06 12 0.26 0.81 + + +* ++ + +++++ # peak 170 # SUP 3.62 HA ILE 48 - HN TRP 51 # SUP 2.22 Upper QD1 ILE 19 - HN HIS+ 98 5.50 10 0.16 0.49 +++ ++ + ++ * + # peak 184 # SUP 0.84 HG12 ILE 19 - HN HIS+ 98 # SUP 1.58 QG2 VAL 94 - HN HIS+ 98 # SUP 0.23 Upper HN GLU- 56 - HA1 GLY 58 4.88 13 0.21 0.52 + ++* + + ++ +++++ # peak 228 # SUP 1.56 Upper HN ALA 42 - HG LEU 43 3.82 7 0.10 0.45 + ++ ++ + * # peak 233 # SUP 0.81 Upper HA LEU 90 - HN ALA 93 4.36 11 0.12 0.39 + +++++++ +* + # peak 291 # SUP 1.73 HA ASN 89 - HN ALA 93 # SUP 2.42 Upper HA ASN 89 - HN ALA 93 5.33 10 0.15 0.33 +++* + +++ + + # peak 296 # SUP 2.42 Upper HN LYS+ 72 - HN THR 95 4.75 16 0.34 0.79 + ++++++ +* +++++++ # peak 447 # SUP 2.24 HN SER 69 - HN LYS+ 72 # SUP 0.25 Upper HB3 LEU 17 - HN LEU 90 3.90 7 0.12 0.59 + + + * + + + # peak 491 # SUP 0.61 HN LEU 90 - HG3 LYS+ 110 # SUP 0.50 HN LEU 90 - HG2 LYS+ 110 # SUP 0.61 Upper HD3 LYS+ 72 - HN VAL 94 4.24 8 0.12 0.42 + +* +++++ # peak 510 # SUP 2.24 Upper HN LYS+ 81 - HG3 ARG+ 84 3.96 17 0.21 0.52 ++++++++ ++++*++ ++ # peak 718 # SUP 2.53 Upper HA ILE 48 - HN GLU- 50 5.07 7 0.07 0.29 ++++ + + * # peak 730 # SUP 2.51 Upper HN SER 88 - HA ASN 89 5.44 10 0.08 0.21 ++ +*++ + +++ # peak 770 # SUP 3.85 HN SER 88 - HA PRO 116 # SUP 0.44 Upper HN SER 88 - HA ASN 89 5.50 6 0.07 0.18 * + + + ++ # peak 772 # SUP 3.85 Upper HN THR 39 - HG LEU 43 4.61 11 0.14 0.39 + ++++++ + *+ + # peak 807 # SUP 0.75 Upper HN THR 39 - HA VAL 40 5.16 10 0.10 0.32 ++* +++ +++ + # peak 808 # SUP 1.05 Upper HN SER 27 - HA ILE 48 4.73 15 0.26 0.94 +++++++ ++*++++ + # peak 817 # SUP 2.40 Upper HN SER 27 - HB ILE 48 5.50 14 0.28 0.68 ++ +++ +++++++ + * # peak 818 # SUP 0.75 Upper HA1 GLY 26 - HN ASP- 28 3.90 9 0.20 0.78 * + + + +++ ++ # peak 824 # SUP 2.25 HA2 GLY 26 - HN ASP- 28 # SUP 1.62 Upper HN THR 38 - QG1 VAL 40 5.07 11 0.12 0.38 ++++ + +++ * + + # peak 864 # SUP 1.42 Upper HN ASN 57 - HA1 GLY 58 4.97 6 0.09 0.48 ++ * + + + # peak 942 # SUP 3.29 Upper HD22 ASN 57 - HA1 GLY 58 4.77 6 0.08 0.28 + ++ + + * # peak 964 # SUP 2.60 Upper HA ASN 89 - HN GLY 92 3.96 20 0.62 1.03 +++*++++++++++++++++ # peak 1017 # SUP 1.27 Upper HA1 GLY 58 - HN THR 61 5.50 7 0.10 0.51 + + + + *++ # peak 1042 # SUP 1.83 Upper QD1 ILE 48 - HN THR 61 5.16 9 0.14 0.51 ++ +*+ ++ ++ # peak 1044 # SUP 2.44 HG13 ILE 48 - HN THR 61 # SUP 0.75 Upper HE1 TRP 51 - HN GLY 58 5.33 13 0.23 0.70 ++++*+ +++ + + + + # peak 1066 # SUP 1.32 Upper HN THR 24 - HB ILE 48 4.73 6 0.13 0.67 ++ * ++ + # peak 1093 # SUP 0.80 HN THR 24 - HB3 GLU- 50 # SUP 0.94 Upper HE1 TRP 51 - HA1 GLY 58 5.50 11 0.16 0.50 ++++ +*+ ++ + + # peak 1114 # SUP 1.32 HE1 TRP 51 - HA2 GLY 58 # SUP 0.99 HE1 TRP 51 - HB3 ASN 57 # SUP 0.88 Upper HE1 TRP 51 - HB3 ARG+ 53 4.88 15 0.28 0.91 ++ +++*++ ++++ ++ + # peak 1117 # SUP 1.40 HB3 GLU- 50 - HE1 TRP 51 # SUP 1.65 Angle PHI LYS+ 20 204.00 242.00 7 5.64 24.23 + + ++* ++ Angle PSI ASP- 28 127.00 157.00 7 4.44 20.53 + + + *+++ Angle PHI LEU 43 283.00 303.00 7 4.66 12.47 + + +++ + * Angle PHI GLU- 45 283.00 303.00 6 4.44 16.12 + + * ++ + Angle PHI THR 46 286.00 306.00 6 3.57 14.61 + *+ +++ Angle PSI VAL 47 304.00 324.00 6 4.17 15.06 ++ + *+ + Angle PHI ILE 48 291.00 311.00 6 3.84 16.05 ++ ++ * + Angle PSI TRP 51 110.00 138.00 15 8.88 23.93 ++++++ +++++ + +* + Angle PSI ARG+ 53 314.00 334.00 20 18.10 41.95 +++++++++*++++++++++ Angle PHI GLU- 54 256.00 286.00 17 13.45 31.16 + +++++++* ++ ++++++ Angle PSI GLU- 54 331.00 13.00 7 3.99 15.41 + + * + + + + Angle PHI THR 61 232.00 276.00 9 4.50 15.26 + + + ++ + +*+ Angle PSI THR 61 147.00 175.00 6 3.05 7.31 + * + ++ + Angle PHI LYS+ 72 235.00 261.00 10 4.91 11.94 +++ +*+ ++ + + Angle PSI LYS+ 72 116.00 150.00 15 9.37 17.92 + ++++++ + ++++* ++ Angle PHI VAL 73 244.00 278.00 15 10.93 20.18 + +++++* + +++++ ++ Angle PSI VAL 73 107.00 137.00 7 3.75 12.37 + + + + + * + Angle PSI LEU 90 119.00 151.00 8 4.38 11.98 +* + + + +++ Angle PHI ALA 93 251.00 297.00 13 6.91 14.42 * +++++ + ++ + + + + Angle PHI THR 95 219.00 273.00 7 4.25 14.17 + + +++ +* Angle PSI THR 95 113.00 139.00 9 11.11 29.98 + + + +*+ +++ Angle PHI THR 96 246.00 294.00 10 12.24 30.81 + + + + ++*+ + + Angle PSI THR 96 116.00 146.00 20 25.15 39.09 +++++++++*++++++++++ Angle PHI MET 97 248.00 292.00 20 23.56 39.21 +++++++++++++*++++++ Angle PSI MET 97 120.00 166.00 12 12.39 54.30 + + + ++ *++ + +++ Angle PHI HIS+ 98 248.00 288.00 10 8.68 33.67 + + + + *++ +++ Angle PSI HIS+ 98 121.00 149.00 20 28.28 38.35 ++++++++++++++*+++++ Angle PHI VAL 99 242.00 268.00 20 23.35 38.31 ++++++++*+++++++++++ Angle PSI VAL 99 121.00 143.00 19 19.10 30.75 ++++++++++ +*+++++++ Angle PHI ILE 100 227.00 273.00 20 15.44 44.37 ++++++++++++*+++++++ Angle PSI ILE 100 113.00 143.00 18 14.79 29.28 +++++*+++ ++ +++++++ Angle PHI ILE 101 252.00 274.00 18 19.53 37.46 +++++*++ +++ +++++++ Angle PSI ILE 101 107.00 131.00 7 3.65 17.11 + ++++ + * Angle PHI GLN 102 231.00 287.00 9 5.17 16.94 + + ++++ ++ * Angle PSI GLN 102 122.00 152.00 13 7.13 19.55 ++ ++++ + ++* + + + 81 violated distance constraints. 35 violated angle constraints. RMSDs for residues 20..123: Average backbone RMSD to mean : 5.11 +/- 1.89 A (3.02..8.92 A) Average heavy atom RMSD to mean : 5.61 +/- 1.83 A (3.60..9.21 A)